1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C57H69FN10O6 — CID 171484962

About 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 171484962) has the molecular formula C57H69FN10O6 and a molecular weight of 1009.24 g/mol. Its IUPAC name is 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171484962
• Molecular Formula: C57H69FN10O6
• Molecular Weight: 1009.24 g/mol
• Exact Mass: 1008.54
• IUPAC Name: 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(OC)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H69FN10O6/c1-3-37-5-4-6-38-27-42(69)29-43(48(37)38)50-49(58)51-44(30-59-50)52(67-32-40-8-9-41(33-67)60-40)63-54(62-51)74-35-57(16-17-57)34-65-25-23-64(24-26-65)31-36-11-14-56(15-12-36)18-21-66(22-19-56)53(71)39-7-10-46(73-2)45(28-39)68-20-13-47(70)61-55(68)72/h4-7,10,27-30,36,40-41,60,69H,3,8-9,11-26,31-35H2,1-2H3,(H,61,70,72)
• InChIKey: PYHSMVIOXJXQJB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 168.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.24
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 171484962) is 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(OC)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is PYHSMVIOXJXQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69FN10O6/c1-3-37-5-4-6-38-27-42(69)29-43(48(37)38)50-49(58)51-44(30-59-50)52(67-32-40-8-9-41(33-67)60-40)63-54(62-51)74-35-57(16-17-57)34-65-25-23-64(24-26-65)31-36-11-14-56(15-12-36)18-21-66(22-19-56)53(71)39-7-10-46(73-2)45(28-39)68-20-13-47(70)61-55(68)72/h4-7,10,27-30,36,40-41,60,69H,3,8-9,11-26,31-35H2,1-2H3,(H,61,70,72).

What are the key properties of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1009.24 g/mol, XLogP of 7.54, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171484962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).